First-principles molecular-dynamics simulation on thepressure-induced structural change of liquids

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The purpose of this study is to clarify the mechanism of pressure-induced structural change of liquid Sn, liquid Na and liquid Ca at high temperatures and pressures using the ab initio molecular-dynamics simulations. We have clarified the relation between the structural change and the bonding character of liquid Sn, the relation between the melting point maximum at high pressure and the structure of liquid Na. We have also obtained the melting curve of liquid Ca at high pressure in relation to the pressure-induced structural change.